triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate

C12H24F3NO5S — CID 87059919

IUPACtriethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate
SMILESCC[N+](CC)(CC)CCCCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H23NO3S.C2HF3O2/c1-4-11(5-2,6-3)9-7-8-10-15(12,13)14;3-2(4,5)1(6)7/h4-10H2,1-3H3;(H,6,7)
InChIKeyMRRUMKVZSUQHED-UHFFFAOYSA-N
MW351.39 g/mol
LogP0.83
Rot. Bonds8

About triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate

triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate (PubChem CID 87059919) has the molecular formula C12H24F3NO5S and a molecular weight of 351.39 g/mol. Its IUPAC name is triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametriethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate
PubChem CID87059919
Molecular FormulaC12H24F3NO5S
Molecular Weight351.39 g/mol
Exact Mass351.13
IUPAC Nametriethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate
SMILESCC[N+](CC)(CC)CCCCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H23NO3S.C2HF3O2/c1-4-11(5-2,6-3)9-7-8-10-15(12,13)14;3-2(4,5)1(6)7/h4-10H2,1-3H3;(H,6,7)
InChIKeyMRRUMKVZSUQHED-UHFFFAOYSA-N
XLogP0.83
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate (CID 87059919) is triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate is CC[N+](CC)(CC)CCCCS(=O)(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is MRRUMKVZSUQHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO3S.C2HF3O2/c1-4-11(5-2,6-3)9-7-8-10-15(12,13)14;3-2(4,5)1(6)7/h4-10H2,1-3H3;(H,6,7).
What are the key properties of triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate?
triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 351.39 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87059919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).